About 2-[3-cyano-4-[(E)-2-[5-[(2,6-diphenylpyran-4-ylidene)methyl]thiophen-2-yl]ethenyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
2-[3-cyano-4-[(E)-2-[5-[(2,6-diphenylpyran-4-ylidene)methyl]thiophen-2-yl]ethenyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile (PubChem CID 59052830) has the molecular formula C34H20F3N3O2S
and a molecular weight of 591.61 g/mol. Its IUPAC name is 2-[3-cyano-4-[(E)-2-[5-[(2,6-diphenylpyran-4-ylidene)methyl]thiophen-2-yl]ethenyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile.
Molecular Properties
| Compound Name | 2-[3-cyano-4-[(E)-2-[5-[(2,6-diphenylpyran-4-ylidene)methyl]thiophen-2-yl]ethenyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile |
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| PubChem CID | 59052830 |
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| Molecular Formula | C34H20F3N3O2S |
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| Molecular Weight | 591.61 g/mol |
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| Exact Mass | 591.12 |
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| IUPAC Name | 2-[3-cyano-4-[(E)-2-[5-[(2,6-diphenylpyran-4-ylidene)methyl]thiophen-2-yl]ethenyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile |
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| SMILES | CC1(C(F)(F)F)OC(=C(C#N)C#N)C(C#N)=C1/C=C/c1ccc(C=C2C=C(c3ccccc3)OC(c3ccccc3)=C2)s1 |
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| InChI | InChI=1S/C34H20F3N3O2S/c1-33(34(35,36)37)29(28(21-40)32(42-33)25(19-38)20-39)15-14-26-12-13-27(43-26)16-22-17-30(23-8-4-2-5-9-23)41-31(18-22)24-10-6-3-7-11-24/h2-18H,1H3/b15-14+ |
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| InChIKey | MOGKLRSKYDZCDO-CCEZHUSRSA-N |
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| XLogP | 8.73 |
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| TPSA | 89.83 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 591.61 |
| LogP ≤ 5 | 8.73 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[3-cyano-4-[(E)-2-[5-[(2,6-diphenylpyran-4-ylidene)methyl]thiophen-2-yl]ethenyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
The IUPAC name of 2-[3-cyano-4-[(E)-2-[5-[(2,6-diphenylpyran-4-ylidene)methyl]thiophen-2-yl]ethenyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile (CID 59052830) is 2-[3-cyano-4-[(E)-2-[5-[(2,6-diphenylpyran-4-ylidene)methyl]thiophen-2-yl]ethenyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[3-cyano-4-[(E)-2-[5-[(2,6-diphenylpyran-4-ylidene)methyl]thiophen-2-yl]ethenyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[3-cyano-4-[(E)-2-[5-[(2,6-diphenylpyran-4-ylidene)methyl]thiophen-2-yl]ethenyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile is CC1(C(F)(F)F)OC(=C(C#N)C#N)C(C#N)=C1/C=C/c1ccc(C=C2C=C(c3ccccc3)OC(c3ccccc3)=C2)s1.
What is the InChIKey of 2-[3-cyano-4-[(E)-2-[5-[(2,6-diphenylpyran-4-ylidene)methyl]thiophen-2-yl]ethenyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
The InChIKey is MOGKLRSKYDZCDO-CCEZHUSRSA-N. The full InChI is InChI=1S/C34H20F3N3O2S/c1-33(34(35,36)37)29(28(21-40)32(42-33)25(19-38)20-39)15-14-26-12-13-27(43-26)16-22-17-30(23-8-4-2-5-9-23)41-31(18-22)24-10-6-3-7-11-24/h2-18H,1H3/b15-14+.
What are the key properties of 2-[3-cyano-4-[(E)-2-[5-[(2,6-diphenylpyran-4-ylidene)methyl]thiophen-2-yl]ethenyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
2-[3-cyano-4-[(E)-2-[5-[(2,6-diphenylpyran-4-ylidene)methyl]thiophen-2-yl]ethenyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile has a molecular weight of 591.61 g/mol, XLogP of 8.73, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyano-4-[(E)-2-[5-[(2,6-diphenylpyran-4-ylidene)methyl]thiophen-2-yl]ethenyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile is sourced from PubChem (CID 59052830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).